propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C26H26N2O4S — CID 40842673

IUPACpropan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCCOc1ccc(-c2c(C)sc3ncn(Cc4cccc(C(=O)OC(C)C)c4)c(=O)c23)cc1
InChIInChI=1S/C26H26N2O4S/c1-5-31-21-11-9-19(10-12-21)22-17(4)33-24-23(22)25(29)28(15-27-24)14-18-7-6-8-20(13-18)26(30)32-16(2)3/h6-13,15-16H,5,14H2,1-4H3
InChIKeyNKRZDHGEWRYNLO-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.45
Rot. Bonds7

About propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 40842673) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID40842673
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namepropan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCCOc1ccc(-c2c(C)sc3ncn(Cc4cccc(C(=O)OC(C)C)c4)c(=O)c23)cc1
InChIInChI=1S/C26H26N2O4S/c1-5-31-21-11-9-19(10-12-21)22-17(4)33-24-23(22)25(29)28(15-27-24)14-18-7-6-8-20(13-18)26(30)32-16(2)3/h6-13,15-16H,5,14H2,1-4H3
InChIKeyNKRZDHGEWRYNLO-UHFFFAOYSA-N
XLogP5.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1194097
propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 1193234
methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729611
3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 7699566
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842415
ethyl 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7699556
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 40824576
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513
5-(4-ethoxyphenyl)-6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 1194099

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 40842673) is propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is CCOc1ccc(-c2c(C)sc3ncn(Cc4cccc(C(=O)OC(C)C)c4)c(=O)c23)cc1.
What is the InChIKey of propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is NKRZDHGEWRYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-5-31-21-11-9-19(10-12-21)22-17(4)33-24-23(22)25(29)28(15-27-24)14-18-7-6-8-20(13-18)26(30)32-16(2)3/h6-13,15-16H,5,14H2,1-4H3.
What are the key properties of propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 462.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 40842673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).